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CHEMBRIDGE-ZINC00031965

 MMsINC code: MMs00583867
Type: Neutral
Formula: C20H14N2O3
SMILES:   Oc1ccc2c(cccc2)c1\C=C(/C(=O)Nc1ccc(O)cc1)\C#N
InChI:   InChI=1/C20H14N2O3/c21-12-14(20(25)22-15-6-8-16(23)9-7-15)11-18-17-4-2-1-3-13(17)5-10-19(18)24/h1-11,23-24H,(H,22,25)/b14-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.48 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.343 g/mol  logS: -5.40163  SlogP: 3.79668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252914  Sterimol/B1: 2.64414  Sterimol/B2: 2.85491  Sterimol/B3: 6.2937
  Sterimol/B4: 9.29154  Sterimol/L: 13.189 
 
 Surface and Volume Properties
  Accessible surface: 567.257  Positive charged surface: 314.872  Negative charged surface: 245.585  Volume: 306
  Hydrophobic surface: 382.325  Hydrophilic surface: 184.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.